MolNFT v1 · #75706 · protein + DNA
Crystal structure of a mutant of the large fragment of DNA polymerase I from thermus aquaticus in a closed ternary complex with DNA and ddctp
3PY8: “Crystal structure of a mutant of the large fragment of DNA polymerase I from thermus aquaticus in a closed…”. X-ray diffraction, 3 ligands (DCT, MN, MG), 7 pockets (best druggability 0.76). MolNFT v1 #75706 on GenesisL1: 3D…
- PDB
- 3PY8
- Type
- protein + DNA
- Length
- 565 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA polymerase I; DNA (5'-D(*GP*AP*CP*CP*AP*CP*GP*GP*CP*GP*CP*(DOC))-3'); DNA…
- EC
- 2.7.7.7
- UniProt
- P19821
- Ligands
- DCT, MN, MG
- Pockets
- 7 · best druggability 0.76
Structure
x-ray diffraction · 3 distinct chains · 54% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | DNA polymerase I (EC 2.7.7.7) | protein | 539 | 54% helix, 13% strand | P19821 |
| B | DNA (5'-D(*GP*AP*CP*CP*AP*CP*GP*GP*CP*GP*CP*(DOC))-3') | dna | 12 | — | — |
| C | DNA (5'-D(*AP*A*AP*GP*GP*GP*CP*GP*CP*CP*GP*TP*GP*GP*TP*C)- 3') | dna | 14 | — | — |
Ligands and binding sites
- DCT · 2',3'-dideoxycytidine 5'-triphosphate · ligand · chains A, B, C
- MN · Manganese (II) ion · metal · 5 copies · chains A, B, C
- MG · Magnesium ion · metal · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 933 | 0.76 | 0.79 | 74 | DCT, MG, MN |
| 2 | 206 | 0.71 | 0.88 | 26 | empty |
| 3 | 298 | 0.61 | 0.79 | 33 | empty |
| 4 | 198 | 0.47 | 0.75 | 20 | empty |
| 5 | 124 | 0.46 | 0.78 | 13 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1100 Ų buried · 22 hydrogen bonds · protein-nucleic
- A–B · 820 Ų buried · 30 hydrogen bonds · protein-nucleic
- B–C · 558 Ų buried · 49 hydrogen bonds · nucleic-nucleic
Modifications
Observed in the structure: 1 modified (nucleotide modification).
Compared structures
- 3PY8 · Crystal structure of a mutant of the large fragment of DNA polymerase I from thermus… · the same entry in another collection · chain A against A, TM-score 1.00
- P19821 · AlphaFold monomer V2.0 prediction for DNA polymerase I, thermostable (P19821) · a predicted model of the same protein · chain A against A, TM-score 0.96
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P19821
- Elsewhere: RCSB PDB 3PY8 · PDBe 3PY8 · UniProt P19821
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